Open Access

Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non‑small cell lung carcinoma

  • Authors:
    • Xiao‑Nu Peng
    • Jing Wang
    • Wei Zhang
  • View Affiliations

  • Published online on: June 15, 2017     https://doi.org/10.3892/ol.2017.6387
  • Pages: 2249-2253
  • Copyright: © Peng et al. This is an open access article distributed under the terms of Creative Commons Attribution License.

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Abstract

Non‑small cell lung cancer etiology and its treatment failure are due to epidermal growth factor receptor (EGFR) kinase domain mutations at amino acid position 790. The mutational change from threonine to methionine at position 790 (T790M) is responsible for tyrosine kinase inhibition failure. Using molecular dynamic simulation, the present study investigated the architectural changes occurring at the atomic scale. The 50‑nsec runs using a GROMOS force field for wild‑type and mutant EGFR's kinase domains were investigated for contrasting variations using Gromacs inbuilt tools. The adenosine triphosphate binding domain and the active site of EGFR were studied extensively in order to understand the structural changes. All the para­meters investigated in the present study revealed considerable changes in the studied structures, and the knowledge gained from this may be used to develop novel kinase inhibitors that will be effective irrespective of the structural alterations in kinase domain.
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August-2017
Volume 14 Issue 2

Print ISSN: 1792-1074
Online ISSN:1792-1082

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Spandidos Publications style
Peng XN, Wang J and Zhang W: Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non‑small cell lung carcinoma. Oncol Lett 14: 2249-2253, 2017
APA
Peng, X., Wang, J., & Zhang, W. (2017). Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non‑small cell lung carcinoma. Oncology Letters, 14, 2249-2253. https://doi.org/10.3892/ol.2017.6387
MLA
Peng, X., Wang, J., Zhang, W."Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non‑small cell lung carcinoma". Oncology Letters 14.2 (2017): 2249-2253.
Chicago
Peng, X., Wang, J., Zhang, W."Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non‑small cell lung carcinoma". Oncology Letters 14, no. 2 (2017): 2249-2253. https://doi.org/10.3892/ol.2017.6387